Ti3Al Yapısal ve Elastik Özelliklerinin Teorik Araştırılması

Year 2018, Volume: 4 Issue: 1, 46 - 49, 29.04.2018

Tahsin Özer Muhammet Karataşlı Süleyman Çabuk

Abstract

Ti₃Al
bileşiğinin yapısal ve elastik özellikleri genelleştirilmiş gradiyent yaklaşımı
(GGA) kullanılarak yoğunluk fonksiyoneli teorisi (DFT) dayalı ab initio
metoduyla incelendi. Ti₃Al bileşiğinin bağımsız elastik sabitleri
hesaplandı ve sonuçlar Ti₃Al bileşiğinin mekanik olarak kararlı
olduğunu gösterdi. Ti₃Al bileşiğinin örgü sabiti, elastik sabitler,
hacim ve kayma modülü, Young modülü ve Poisson oranı gibi bazı polikristal
büyüklükler hesaplanan elastik sabitlerden türetilmiştir.  Elde edilen sonuçlar mevcut deneysel ve
teorik sonuçlarla karşılaştırıldı.

Keywords

Elastik sabit, Yoğunluk fonksiyoneli teorisi, Ti3Al

A Theoretical Study on Structural and Elastic Properties of Ti3Al

Abstract

The
structural and elastic properties of Ti₃Al compound were
investigated using the generalized gradient approximation (GGA) with ab initio
method based on density functional theory (DFT). The independent elastic
constantsof Ti₃Al compound were calculated and the results show that
Ti₃Al compound is mechanically stable. Some polycrystalline
quantities such as the lattice constant, elastic constants, bulk and shear
modulus, Young’s modulus, and Poisson’s ratio of Ti₃Al compound were
derived from calculatedelastic constants. The obtained results were compared
with the existing experimental and other theoretical data.

Keywords

Elastic constant, Density functional theory, Ti3Al

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